2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate

C31H44ClN5O5 — CID 74074430

About 2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate

2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate (PubChem CID 74074430) has the molecular formula C31H44ClN5O5 and a molecular weight of 602.18 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate.

Molecular Properties

• Compound Name: 2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate
• PubChem CID: 74074430
• Molecular Formula: C31H44ClN5O5
• Molecular Weight: 602.18 g/mol
• Exact Mass: 601.30
• IUPAC Name: 2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate
• SMILES: COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCN(C)Cc2ccc(C(=O)OCCN3CCCC3)cc2)CC1OC
• InChI: InChI=1S/C31H44ClN5O5/c1-35(20-22-6-8-23(9-7-22)31(39)42-17-16-36-11-4-5-12-36)14-15-37-13-10-27(29(21-37)41-3)34-30(38)24-18-25(32)26(33)19-28(24)40-2/h6-9,18-19,27,29H,4-5,10-17,20-21,33H2,1-3H3,(H,34,38)
• InChIKey: RCEGYMPAYDUGNQ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 109.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.18
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate?

The IUPAC name of 2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate (CID 74074430) is 2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate.

What is the SMILES notation for 2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate?

The canonical SMILES for 2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCN(C)Cc2ccc(C(=O)OCCN3CCCC3)cc2)CC1OC.

What is the InChIKey of 2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate?

The InChIKey is RCEGYMPAYDUGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN5O5/c1-35(20-22-6-8-23(9-7-22)31(39)42-17-16-36-11-4-5-12-36)14-15-37-13-10-27(29(21-37)41-3)34-30(38)24-18-25(32)26(33)19-28(24)40-2/h6-9,18-19,27,29H,4-5,10-17,20-21,33H2,1-3H3,(H,34,38).

What are the key properties of 2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate?

2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate has a molecular weight of 602.18 g/mol, XLogP of 3.13, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyrrolidin-1-ylethyl 4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate is sourced from PubChem (CID 74074430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).